Datasets:
hheiden
/
UOB_OCSR_benchmark

Dataset card Data Studio Files
xet
 Community
1
id
stringlengths
20
25
image
imagewidth (px)
504
1.26k
mol
stringlengths
418
4.07k
smiles
stringlengths
5
125
selfies
stringlengths
15
465
inchi
stringlengths
36
179
maybridge-0337-1057217771
OpenBabel08311118482D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0...
Cc1cnc(N)c(Br)c1
[C][C][=C][N][=C][Branch1][C][N][C][Branch1][C][Br][=C][Ring1][Branch2]
InChI=1S/C6H7BrN2/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
maybridge-0214-632785953
OpenBabel08311118452D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0...
COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC
[C][O][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][O][C]
InChI=1S/C10H11NO6/c1-16-8-3-6(4-10(12)13)7(11(14)15)5-9(8)17-2/h3,5H,4H2,1-2H3,(H,12,13)
maybridge-0469-422445375
OpenBabel08311118442D 12 13 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0...
N#Cc1cccc2c1OCCO2
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1]
InChI=1S/C9H7NO2/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3H,4-5H2
maybridge-0019-828798206
OpenBabel08311118422D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0...
CN(C)CCOc1ccc(C=O)cc1
[C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
InChI=1S/C11H15NO2/c1-12(2)7-8-14-11-5-3-10(9-13)4-6-11/h3-6,9H,7-8H2,1-2H3
maybridge-0367-817079636
OpenBabel08311118402D 17 18 0 0 0 0 0 0 0 0999 V2000 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.3090 0.0000 C 0 0 0 0...
CCOC(=O)c1cnc2c(c(C)nn2C)c1Cl
[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][O][Cl]
InChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
maybridge-0016-135994828
OpenBabel08311118432D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0...
O=Cc1ccc(-c2ncccn2)cc1
[O][=C][C][=C][C][=C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N]
InChI=1S/C11H8N2O/c14-8-9-2-4-10(5-3-9)11-12-6-1-7-13-11/h1-8H
maybridge-0020-958271316
OpenBabel08311118482D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0...
CS(=O)(=O)Nc1cccc(C=O)c1
[C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2]
InChI=1S/C8H9NO3S/c1-13(11,12)9-8-4-2-3-7(5-8)6-10/h2-6,9H,1H3
maybridge-0291-935692940
OpenBabel08311118382D 22 24 0 0 0 0 0 0 0 0999 V2000 0.9781 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -2.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -1.1499 0.0000 C 0 0 0 0...
COC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][=C][C][=C][Ring1][#C][S][Ring2][Ring1][C]
InChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-6-7-12-10(8-11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
maybridge-0146-198812009
OpenBabel08311118462D 14 14 0 0 0 0 0 0 0 0999 V2000 0.2738 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.3685 0.0000 C 0 0 0 0...
CCOC(=O)c1[nH]c(C)c(CO)c1C
[C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Ring1][Branch2][C]
InChI=1S/C10H15NO3/c1-4-14-10(13)9-6(2)8(5-12)7(3)11-9/h11-12H,4-5H2,1-3H3
maybridge-0091-822073182
OpenBabel08311118482D 18 19 0 0 0 0 0 0 0 0999 V2000 4.5662 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0...
CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N]
InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
maybridge-0296-459523932
OpenBabel08311118412D 13 12 0 0 0 0 0 0 0 0999 V2000 0.5000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 3.5000 0.0000 C 0 0 0 0...
CC(=O)N1CCN(C(=N)N)CC1.I
[C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch2].[I]
InChI=1S/C7H14N4O.HI/c1-6(12)10-2-4-11(5-3-10)7(8)9;/h2-5H2,1H3,(H3,8,9);1H
maybridge-0226-981855018
OpenBabel08311118412D 20 21 0 0 0 0 0 0 0 0999 V2000 0.2590 3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0...
CC(C)(C)OC(=O)n1cc(C(=O)O)c2c(Br)cccc21
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][=N]
InChI=1S/C14H14BrNO4/c1-14(2,3)20-13(19)16-7-8(12(17)18)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3,(H,17,18)
maybridge-0457-487439979
OpenBabel08311118502D 15 16 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0...
N#Cc1cccc(CN2CCOCC2)c1
[N][#C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N]
InChI=1S/C12H14N2O/c13-9-11-2-1-3-12(8-11)10-14-4-6-15-7-5-14/h1-3,8H,4-7,10H2
maybridge-0036-883731824
OpenBabel08311118382D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0...
CCOC(OCC)c1cc(Cl)nc(SCc2ccccc2)n1
[C][C][O][C][Branch1][Ring2][O][C][C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C]
InChI=1S/C16H19ClN2O2S/c1-3-20-15(21-4-2)13-10-14(17)19-16(18-13)22-11-12-8-6-5-7-9-12/h5-10,15H,3-4,11H2,1-2H3
maybridge-0490-757987161
OpenBabel08311118482D 21 23 0 0 0 0 0 0 0 0999 V2000 3.6622 -0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -4.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -1.6389 0.0000 C 0 0 0 0...
O=S(=O)(Cl)c1sc(-c2ccccc2)nc1-c1ccccc1
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI=1S/C15H10ClNO2S2/c16-21(18,19)15-13(11-7-3-1-4-8-11)17-14(20-15)12-9-5-2-6-10-12/h1-10H
maybridge-0508-35598847
OpenBabel08311118492D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0...
Cc1cccc(CS)c1
[C][C][=C][C][=C][C][Branch1][Ring1][C][S][=C][Ring1][Branch2]
InChI=1S/C8H10S/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
maybridge-0050-899440332
OpenBabel08311118402D 10 10 0 0 0 0 0 0 0 0999 V2000 3.0707 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -1.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0...
CN(C)C1(CN)CCSC1
[C][N][Branch1][C][C][C][Branch1][Ring1][C][N][C][C][S][C][Ring1][#Branch1]
InChI=1S/C7H16N2S/c1-9(2)7(5-8)3-4-10-6-7/h3-6,8H2,1-2H3
maybridge-0185-841744502
OpenBabel08311118492D 14 15 0 0 0 0 0 0 0 0999 V2000 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0...
Cn1nc(C(=O)O)cc1-c1ccco1
[C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1]
InChI=1S/C9H8N2O3/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
maybridge-0162-950304205
OpenBabel08311118472D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3849 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4839 2.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0...
CC(C)(C)c1cc(C(=O)Cl)n(Cc2ccccc2)n1
[C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][#C]
InChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
maybridge-0390-1013443601
OpenBabel08311118482D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0...
OCc1ccccc1N1CCOCC1
[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
InChI=1S/C11H15NO2/c13-9-10-3-1-2-4-11(10)12-5-7-14-8-6-12/h1-4,13H,5-9H2
maybridge-0120-822822140
OpenBabel08311118402D 23 25 0 0 0 0 0 0 0 0999 V2000 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0...
COc1ccc2cc(-c3cc(C(F)(F)F)nc(=N)[nH]3)ccc2c1
[C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Branch1][C][=N][NH1][Ring1][O][C][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1]
InChI=1S/C16H12F3N3O/c1-23-12-5-4-9-6-11(3-2-10(9)7-12)13-8-14(16(17,18)19)22-15(20)21-13/h2-8H,1H3,(H2,20,21,22)
maybridge-0275-864143222
OpenBabel08311118452D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0...
CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][C][=Ring1][#C][C]
InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
maybridge-0403-318760376
OpenBabel08311118402D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0...
Cc1ccc2sc(CO)cc2c1
[C][C][=C][C][=C][S][C][Branch1][Ring1][C][O][=C][C][Ring1][#Branch1][=C][Ring1][O]
InChI=1S/C10H10OS/c1-7-2-3-10-8(4-7)5-9(6-11)12-10/h2-5,11H,6H2,1H3
maybridge-0034-705290245
OpenBabel08311118452D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.4088 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 C 0 0 0 0...
O=Cc1ccc2c(c1)OCCCO2
[O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2]
InChI=1S/C10H10O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2-3,6-7H,1,4-5H2
maybridge-0485-250019773
OpenBabel08311118492D 14 14 0 0 0 0 0 0 0 0999 V2000 3.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0...
Cn1cc(S(=O)(=O)Cl)c(C(F)(F)F)n1
[C][N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=N]
InChI=1S/C5H4ClF3N2O2S/c1-11-2-3(14(6,12)13)4(10-11)5(7,8)9/h2H,1H3
maybridge-0160-920229489
OpenBabel08311118482D 17 18 0 0 0 0 0 0 0 0999 V2000 0.2590 5.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 4.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0...
CC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][NH1][N][=C][N][=C][Branch1][C][F][C][=C][C][=Ring1][#Branch2][Ring1][#Branch1]
InChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15)
maybridge-0063-210480381
OpenBabel08311118472D 14 14 0 0 0 0 0 0 0 0999 V2000 4.6808 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.5000 0.0000 C 0 0 0 0...
Cl.NCc1ccccc1-c1cccs1
[Cl].[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1]
InChI=1S/C11H11NS.ClH/c12-8-9-4-1-2-5-10(9)11-6-3-7-13-11;/h1-7H,8,12H2;1H
maybridge-0392-95679130
OpenBabel08311118442D 15 16 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0...
OCc1ccc(CN2CCCCC2)cc1
[O][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI=1S/C13H19NO/c15-11-13-6-4-12(5-7-13)10-14-8-2-1-3-9-14/h4-7,15H,1-3,8-11H2
maybridge-0340-156133393
OpenBabel08311118482D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0...
CC(C)(C)OC(=O)N1CCN(c2ccc(I)cn2)CC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=N][Ring1][#Branch1][C][C][Ring1][=N]
InChI=1S/C14H20IN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h4-5,10H,6-9H2,1-3H3
maybridge-0038-98174404
OpenBabel08311118382D 6 5 0 0 0 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0...
C#CC(=O)OC
[C][#C][C][=Branch1][C][=O][O][C]
InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
maybridge-0048-879443514
OpenBabel08311118502D 12 12 0 0 0 0 0 0 0 0999 V2000 1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0...
Cc1cc(CN)c(C(F)(F)F)o1
[C][C][=C][C][Branch1][Ring1][C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][O]
InChI=1S/C7H8F3NO/c1-4-2-5(3-11)6(12-4)7(8,9)10/h2H,3,11H2,1H3
maybridge-0456-14683114
OpenBabel08311118412D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0...
N#Cc1ccc(N2CCNCC2)cc1
[N][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N]
InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
maybridge-0099-620340275
OpenBabel08311118432D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0...
CNc1cccc(Cl)c1
[C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
InChI=1S/C7H8ClN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
maybridge-0272-210589600
OpenBabel08311118422D 20 21 0 0 0 0 0 0 0 0999 V2000 1.6756 2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0...
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N]
InChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
maybridge-0059-592430181
OpenBabel08311118422D 15 16 0 0 0 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0...
CNCc1cccc(Cn2cccn2)c1
[C][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N]
InChI=1S/C12H15N3/c1-13-9-11-4-2-5-12(8-11)10-15-7-3-6-14-15/h2-8,13H,9-10H2,1H3
maybridge-0478-991749807
OpenBabel08311118422D 19 20 0 0 0 0 0 0 0 0999 V2000 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0...
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=O)cc1
[C][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=O][C][=C][Ring2][Ring1][C]
InChI=1S/C14H11NO3S/c1-10-2-5-13(6-3-10)19-14-7-4-12(15(17)18)8-11(14)9-16/h2-9H,1H3
maybridge-0209-635658112
OpenBabel08311118482D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0...
O=Cc1cccc(-c2ccc(C(=O)O)cc2)c1
[O][=C][C][=C][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][Ring1][#C]
InChI=1S/C14H10O3/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(16)17/h1-9H,(H,16,17)
maybridge-0178-538666577
OpenBabel08311118402D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.3660 0.0000 C 0 0 0 0...
CC(C)(C)Oc1ncc(B(O)O)c(OC(C)(C)C)n1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=N][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C]
InChI=1S/C12H21BN2O4/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6/h7,16-17H,1-6H3
maybridge-0319-373126460
OpenBabel08311118432D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0...
Brc1csc(Br)c1
[Br][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1]
InChI=1S/C4H2Br2S/c5-3-1-4(6)7-2-3/h1-2H
maybridge-0266-834175596
OpenBabel08311118472D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0...
COC(=O)c1cnc(S)n1C
[C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][S][N][Ring1][=Branch1][C]
InChI=1S/C6H8N2O2S/c1-8-4(5(9)10-2)3-7-6(8)11/h3H,1-2H3,(H,7,11)
maybridge-0092-920531422
OpenBabel08311118422D 12 12 0 0 0 0 0 0 0 0999 V2000 0.7202 -4.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -3.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0...
CCOC(=O)c1c(C)csc1N
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][N]
InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
maybridge-0154-28219636
OpenBabel08311118442D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0...
OCc1c[nH]c2ccccc12
[O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
maybridge-0261-38269464
OpenBabel08311118462D 20 21 0 0 0 0 0 0 0 0999 V2000 -4.0875 -2.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0...
Cn1cnc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
[C][N][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=C][Ring2][Ring1][Ring1]
InChI=1S/C11H5F5N2O2/c1-18-2-4(17-3-18)11(19)20-10-8(15)6(13)5(12)7(14)9(10)16/h2-3H,1H3
maybridge-0465-182751820
OpenBabel08311118402D 16 17 0 0 0 0 0 0 0 0999 V2000 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0...
N#Cc1cncc(C#Cc2ccccc2)c1
[N][#C][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
InChI=1S/C14H8N2/c15-9-14-8-13(10-16-11-14)7-6-12-4-2-1-3-5-12/h1-5,8,10-11H
maybridge-0029-778346576
OpenBabel08311118482D 20 22 0 0 0 0 0 0 0 0999 V2000 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -3.0741 0.0000 C 0 0 0 0...
O=Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
[O][=C][C][=C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
InChI=1S/C15H11NO3S/c17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13/h1-11H
maybridge-0018-784241472
OpenBabel08311118472D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0...
O=Cc1ccc(-c2nccs2)cc1
[O][=C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O]
InChI=1S/C10H7NOS/c12-7-8-1-3-9(4-2-8)10-11-5-6-13-10/h1-7H
maybridge-0332-735969649
OpenBabel08311118482D 13 14 0 0 0 0 0 0 0 0999 V2000 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0...
Ic1ccccc1Cn1cncn1
[I][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1]
InChI=1S/C9H8IN3/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
maybridge-0177-925546193
OpenBabel08311118392D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0...
OB(O)c1ccncc1
[O][B][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI=1S/C5H6BNO2/c8-6(9)5-1-3-7-4-2-5/h1-4,8-9H
maybridge-0381-890112006
OpenBabel08311118492D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 1.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.8478 0.0000 C 0 0 0 0...
Cn1nc(-c2cccs2)cc1CO
[C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][C][O]
InChI=1S/C9H10N2OS/c1-11-7(6-12)5-8(10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
maybridge-0374-22832647
OpenBabel08311118482D 14 14 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0...
O=C(CBr)c1cccc(C(F)(F)F)c1
[O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
maybridge-0330-953652033
OpenBabel08311118422D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0...
CC(C)(C)c1ccc(I)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]
InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
maybridge-0396-262963372
OpenBabel08311118422D 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0...
CCN(CC)c1ccc(CO)cn1
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2]
InChI=1S/C10H16N2O/c1-3-12(4-2)10-6-5-9(8-13)7-11-10/h5-7,13H,3-4,8H2,1-2H3
maybridge-0505-488464566
OpenBabel08311118392D 15 16 0 0 0 0 0 0 0 0999 V2000 -0.6994 1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0...
CSc1sc(C(N)=S)c2c1C(=O)CCC2
[C][S][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=S][=C][C][=Ring1][Branch2][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1]
InChI=1S/C10H11NOS3/c1-14-10-7-5(3-2-4-6(7)12)8(15-10)9(11)13/h2-4H2,1H3,(H2,11,13)
maybridge-0324-1051839262
OpenBabel08311118492D 12 13 0 0 0 0 0 0 0 0999 V2000 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0...
Brc1cccc(-c2ccno2)c1
[Br][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][=C][Ring1][O]
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
maybridge-0293-219714313
OpenBabel08311118422D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0...
COC(=O)c1cc2ccccc2cn1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][#Branch2]
InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
maybridge-0118-54434599
OpenBabel08311118442D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0...
N=c1ccc(Br)n[nH]1
[N][=C][C][=C][C][Branch1][C][Br][=N][NH1][Ring1][#Branch1]
InChI=1S/C4H4BrN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
maybridge-0265-501024831
OpenBabel08311118452D 18 19 0 0 0 0 0 0 0 0999 V2000 4.5662 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0...
CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N]
InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
maybridge-0314-73800060
OpenBabel08311118392D 9 9 0 0 0 0 0 0 0 0999 V2000 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0...
Cc1nn(C)c(C)c1Br
[C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Br]
InChI=1S/C6H9BrN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
maybridge-0180-974271841
OpenBabel08311118402D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0...
OB(O)c1cc(Br)cc2c1OCC2
[O][B][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1]
InChI=1S/C8H8BBrO3/c10-6-3-5-1-2-13-8(5)7(4-6)9(11)12/h3-4,11-12H,1-2H2
maybridge-0123-968374406
OpenBabel08311118412D 14 15 0 0 0 0 0 0 0 0999 V2000 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0...
COC(=O)c1cc2cc(N)ccc2s1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2]
InChI=1S/C10H9NO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,11H2,1H3
maybridge-0388-645076867
OpenBabel08311118422D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0...
OCc1ccc(-c2cccnc2)cc1
[O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI=1S/C12H11NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-8,14H,9H2
maybridge-0095-526962569
OpenBabel08311118392D 20 21 0 0 0 0 0 0 0 0999 V2000 1.6756 2.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0...
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N
[C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][N]
InChI=1S/C13H10F3NO2S/c1-19-12(18)10-9(17)8(7-5-3-2-4-6-7)11(20-10)13(14,15)16/h2-6H,17H2,1H3
maybridge-0388-677388609
OpenBabel08311118382D 14 15 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0...
OCc1ccccc1-c1cccnc1
[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI=1S/C12H11NO/c14-9-11-4-1-2-6-12(11)10-5-3-7-13-8-10/h1-8,14H,9H2
maybridge-0290-36669768
OpenBabel08311118422D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.8781 -4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0...
CCOC(=O)c1cnn2ccccc12
[C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1]
InChI=1S/C10H10N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7H,2H2,1H3
maybridge-0069-322613893
OpenBabel08311118392D 15 14 0 0 0 0 0 0 0 0999 V2000 6.4128 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 2.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.7024 0.0000 C 0 0 0 0...
Cl.Cl.NCc1ccc(-c2cccs2)nc1
[Cl].[Cl].[N][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O]
InChI=1S/C10H10N2S.2ClH/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10;;/h1-5,7H,6,11H2;2*1H
maybridge-0401-486587309
OpenBabel08311118482D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0...
OCc1ccc2nc[nH]c2c1
[O][C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI=1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
maybridge-0153-102772916
OpenBabel08311118382D 10 11 0 0 0 0 0 0 0 0999 V2000 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0...
Cc1cccc2cc[nH]c12
[C][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1]
InChI=1S/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H3
maybridge-0174-486587309
OpenBabel08311118452D 17 18 0 0 0 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0...
OB(O)c1cccc(OCc2ccccc2)c1
[O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C]
InChI=1S/C13H13BO3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
maybridge-0077-185450158
OpenBabel08311118402D 17 19 0 0 0 0 0 0 0 0999 V2000 -4.4617 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.6762 0.0000 C 0 0 0 0...
c1ccc(-c2nsc(N3CCNCC3)n2)cc1
[C][=C][C][=C][Branch2][Ring1][C][C][=N][S][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P]
InChI=1S/C12H14N4S/c1-2-4-10(5-3-1)11-14-12(17-15-11)16-8-6-13-7-9-16/h1-5,13H,6-9H2
maybridge-0281-719055685
OpenBabel08311118442D 17 18 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0...
COC(=O)c1cccc(CN2CCOCC2)c1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N]
InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3
maybridge-0244-124432827
OpenBabel08311118402D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0...
O=C(Cl)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F
[O][=C][Branch1][C][Cl][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F]
InChI=1S/C12H5Cl2F3O2/c13-7-3-1-6(2-4-7)9-5-8(11(14)18)10(19-9)12(15,16)17/h1-5H
maybridge-0022-937409063
OpenBabel08311118442D 17 18 0 0 0 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0...
O=Cc1ccccc1OCCN1CCOCC1
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI=1S/C13H17NO3/c15-11-12-3-1-2-4-13(12)17-10-7-14-5-8-16-9-6-14/h1-4,11H,5-10H2
maybridge-0291-938012881
OpenBabel08311118492D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5743 -3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0...
CCOC(=O)c1c(N)sc2c1CCCC2
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1]
InChI=1S/C11H15NO2S/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
maybridge-0432-804484801
OpenBabel08311118392D 16 17 0 0 0 0 0 0 0 0999 V2000 1.5704 -2.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0...
CC(=O)c1cc(-c2ccc(Cl)cc2)oc1C
[C][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=Ring1][N][C]
InChI=1S/C13H11ClO2/c1-8(15)12-7-13(16-9(12)2)10-3-5-11(14)6-4-10/h3-7H,1-2H3
maybridge-0518-436111744
OpenBabel08311118432D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0...
O/N=C(/Cl)c1ccc(Cl)cc1Cl
[O][/N][=C][Branch1][C][/Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI=1S/C7H4Cl3NO/c8-4-1-2-5(6(9)3-4)7(10)11-12/h1-3,12H/b11-7+
maybridge-0448-731352349
OpenBabel08311118422D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.5032 0.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 0 0...
CC(=O)c1ccc(C#N)s1
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1]
InChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
maybridge-0444-3967575
OpenBabel08311118452D 12 13 0 0 0 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0...
O=c1ccoc2cccc(O)c12
[O][=C][C][=C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][O][Ring1][#Branch1]
InChI=1S/C9H6O3/c10-6-2-1-3-8-9(6)7(11)4-5-12-8/h1-5,10H
maybridge-0244-685949630
OpenBabel08311118452D 10 10 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0...
Cc1csc(C(=O)Cl)c1Cl
[C][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][Branch2][Cl]
InChI=1S/C6H4Cl2OS/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3
maybridge-0411-953008040
OpenBabel08311118482D 14 15 0 0 0 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0...
Oc1ccc(Oc2ccccc2)cc1
[O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
maybridge-0062-694667752
OpenBabel08311118382D 16 17 0 0 0 0 0 0 0 0999 V2000 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0...
CNCc1cccc(Oc2ccccn2)c1
[C][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N]
InChI=1S/C13H14N2O/c1-14-10-11-5-4-6-12(9-11)16-13-7-2-3-8-15-13/h2-9,14H,10H2,1H3
maybridge-0075-1067858078
OpenBabel08311118482D 19 20 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0...
CNCC1CCN(C(=O)OCc2ccccc2)CC1
[C][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S]
InChI=1S/C15H22N2O2/c1-16-11-13-7-9-17(10-8-13)15(18)19-12-14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3
maybridge-0035-217038974
OpenBabel08311118452D 14 15 0 0 0 0 0 0 0 0999 V2000 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -1.5878 0.0000 C 0 0 0 0...
O=S(=O)(Cl)c1ccc(C2OCCO2)s1
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][S][Ring1][#Branch2]
InChI=1S/C7H7ClO4S2/c8-14(9,10)6-2-1-5(13-6)7-11-3-4-12-7/h1-2,7H,3-4H2
maybridge-0031-719238041
OpenBabel08311118492D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0...
O=Cc1cc2ccccc2s1
[O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI=1S/C9H6OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-6H
maybridge-0461-316234476
OpenBabel08311118452D 22 23 0 0 0 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0...
CC(C)(C)OC(O)=NC1CCN(c2ccc(C#N)cc2)CC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][O][=N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][=C]
InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)19-14-8-10-20(11-9-14)15-6-4-13(12-18)5-7-15/h4-7,14H,8-11H2,1-3H3,(H,19,21)
maybridge-0327-273240655
OpenBabel08311118462D 13 14 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0...
Brc1cccc(N2CCCCC2)c1
[Br][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N]
InChI=1S/C11H14BrN/c12-10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2
maybridge-0116-499620070
OpenBabel08311118452D 11 11 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0...
N=c1ccc(C(F)(F)F)c[nH]1
[N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][Ring1][#Branch2]
InChI=1S/C6H5F3N2/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H,(H2,10,11)
maybridge-0048-139482877
OpenBabel08311118502D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0...
NCCN1CCN=C1O
[N][C][C][N][C][C][N][=C][Ring1][Branch1][O]
InChI=1S/C5H11N3O/c6-1-3-8-4-2-7-5(8)9/h1-4,6H2,(H,7,9)
maybridge-0048-905921203
OpenBabel08311118392D 7 7 0 0 0 0 0 0 0 0999 V2000 1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0...
NCc1ccco1
[N][C][C][=C][C][=C][O][Ring1][Branch1]
InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
maybridge-0424-972129343
OpenBabel08311118482D 16 17 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0...
O=C=Nc1cccc(Oc2ccccn2)c1
[O][=C][=N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N]
InChI=1S/C12H8N2O2/c15-9-14-10-4-3-5-11(8-10)16-12-6-1-2-7-13-12/h1-8H
maybridge-0011-5588874
OpenBabel08311118452D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0...
Cc1noc(-c2ccccc2)c1C=O
[C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=O]
InChI=1S/C11H9NO2/c1-8-10(7-13)11(14-12-8)9-5-3-2-4-6-9/h2-7H,1H3
maybridge-0421-883128374
OpenBabel08311118392D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0...
O=C=Nc1ccc([N+](=O)[O-])cc1
[O][=C][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI=1S/C7H4N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-4H
maybridge-0040-246731426
OpenBabel08131118322D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0...
N=C(N)c1ccncc1
[N][=C][Branch1][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI=1S/C6H7N3/c7-6(8)5-1-3-9-4-2-5/h1-4H,(H3,7,8)
maybridge-0245-546807960
OpenBabel08311118452D 19 20 0 0 0 0 0 0 0 0999 V2000 1.7601 1.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0...
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)Cl
[C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][C][=Ring1][#C][C][=Branch1][C][=O][Cl]
InChI=1S/C12H8Cl2O3S2/c1-7-10(6-18-11(7)12(14)15)19(16,17)9-4-2-8(13)3-5-9/h2-6H,1H3
maybridge-0123-552106680
OpenBabel08311118402D 14 15 0 0 0 0 0 0 0 0999 V2000 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0...
Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
[N][C][C][=C][Branch1][C][Cl][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][#Branch2][N+1][=Branch1][C][=O][O-1]
InChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2
maybridge-0037-12437299
OpenBabel08311118482D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0...
C#Cc1ccc(OCCC)cc1
[C][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][C][C][=C][Ring1][#Branch2]
InChI=1S/C11H12O/c1-3-9-12-11-7-5-10(4-2)6-8-11/h2,5-8H,3,9H2,1H3
maybridge-0035-812243508
OpenBabel08311118432D 14 15 0 0 0 0 0 0 0 0999 V2000 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -1.5878 0.0000 C 0 0 0 0...
O=S(=O)(Cl)c1ccc(C2OCCO2)o1
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][O][Ring1][#Branch2]
InChI=1S/C7H7ClO5S/c8-14(9,10)6-2-1-5(13-6)7-11-3-4-12-7/h1-2,7H,3-4H2
maybridge-0520-889162113
OpenBabel08311118392D 6 7 0 0 0 0 0 0 0 0999 V2000 1.8171 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0...
C1OCC2OC12
[C][O][C][C][O][C][Ring1][=Branch1][Ring1][Ring1]
InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2
maybridge-0138-309483739
OpenBabel08311118452D 21 22 0 0 0 0 0 0 0 0999 V2000 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0...
CC(C)(C)OC(=O)N1CCN(c2ccc(CO)cn2)CC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][O][C][=N][Ring1][Branch2][C][C][Ring1][=C]
InChI=1S/C15H23N3O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)13-5-4-12(11-19)10-16-13/h4-5,10,19H,6-9,11H2,1-3H3
maybridge-0546-421659544
OpenBabel08311118462D 13 14 0 0 0 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0...
Nc1c(C(=O)O)sc2ncccc12
[N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][S][C][=N][C][=C][C][=C][Ring1][N][Ring1][=Branch1]
InChI=1S/C8H6N2O2S/c9-5-4-2-1-3-10-7(4)13-6(5)8(11)12/h1-3H,9H2,(H,11,12)
maybridge-0417-965353766
OpenBabel08311118462D 10 11 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0...
Oc1noc2ccccc12
[O][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)